tetraconazole_CONF82_gas

Title:	tetraconazole_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433294
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF82_gas
Cl	-2.459199	-0.862489	-2.253934
Cl	-3.274477	3.741449	0.310477
F	4.378780	-0.295465	-0.987867
F	3.248506	1.542839	-0.949017
F	4.450409	-0.316158	1.767225
F	3.285912	1.532577	1.800453
O	2.370998	-0.283260	-0.013785
N	-1.141050	-2.523579	0.797195
N	-1.612208	-3.538853	0.068444
N	-3.205234	-2.751025	1.434856
C	0.201994	-1.096063	-0.670128
C	0.181698	-2.007906	0.564162
C	1.620186	-0.786407	-1.122807
C	-0.663365	0.123233	-0.454321
C	-1.878751	0.302790	-1.114740
C	-0.299492	1.107233	0.466235
C	3.488127	0.407458	-0.248579
C	-2.685312	1.408982	-0.888204
C	-1.084473	2.219448	0.709342
C	-2.108983	-2.057191	1.599616
C	-2.278665	2.364538	0.023602
C	4.152459	0.796961	1.073300
C	-2.849841	-3.642361	0.486303
H	-0.219377	-1.682943	-1.489287
H	0.851876	-2.856751	0.424147
H	0.504992	-1.476941	1.459127
H	2.091818	-1.704450	-1.483210
H	1.593993	-0.067227	-1.943988
H	0.625502	1.011783	1.016093
H	-3.622085	1.515190	-1.415909
H	-0.768605	2.964717	1.425362
H	-1.966841	-1.226440	2.274000
H	5.063518	1.376942	0.903829
H	-3.520608	-4.392608	0.098366

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.729901
Cl2	C21	1.723317
F3	C17	1.354219
F4	C17	1.355405
F5	C22	1.345117
F6	C22	1.349365
O7	C17	1.334240
O7	C13	1.430666
N8	C20	1.341004
N8	N9	1.335608
N8	C12	1.438710
N9	C23	1.310365
N10	C20	1.307791
N10	C23	1.349273
C11	H24	1.092247
C11	C13	1.520550
C11	C12	1.534712
C11	C14	1.510663
C12	H25	1.090541
C12	H26	1.089681
C13	H27	1.093220
C13	H28	1.091899
C14	C15	1.394832
C14	C16	1.395737
C15	C18	1.387631
C16	C19	1.382866
C16	H29	1.080309
C17	C22	1.529841
C18	C21	1.381969
C18	H30	1.080415
C19	H31	1.080686
C19	C21	1.384697
C20	H32	1.079419
C22	H33	1.093219
C23	H34	1.078561

Total SCF energy

	Value	Units
Total Energy	-2061.41545095	Eh
Nuclear Repulsion	2360.12517446	Eh
Electronic Energy	-4421.54062541	Eh
One Electron Energy	-7532.00271507	Eh
Two Electron Energy	3110.46208966	Eh
Potential Energy	-4117.27649987	Eh
Kinetic Energy	2055.86104892	Eh
Virial Ratio	2.00270174
Dispersion correction	-0.019719296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.86967	7.24485	1.37517
y	-12.37652	12.88247	0.50595
z	2.29530	-2.49643	-0.20113
μ [Debye]			3.75940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41545095	Eh
Final Single Point Energy	-2061.43517024
Nuclear Repulsion	2360.12517446	Eh
Dispersion correction	-0.019719296	Eh

Report data

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